All Classes Namespaces Functions Variables Typedefs Enumerations Enumerator Friends Pages
HarmonicAngleForceImpl.h
#ifndef OPENMM_HARMONICANGLEFORCEIMPL_H_
#define OPENMM_HARMONICANGLEFORCEIMPL_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "ForceImpl.h"
#include "openmm/HarmonicAngleForce.h"
#include "openmm/Kernel.h"
#include <utility>
#include <set>
#include <string>
namespace OpenMM {
class HarmonicAngleForceImpl : public ForceImpl {
public:
HarmonicAngleForceImpl(const HarmonicAngleForce& owner);
~HarmonicAngleForceImpl();
void initialize(ContextImpl& context);
const HarmonicAngleForce& getOwner() const {
return owner;
}
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters() {
return std::map<std::string, double>(); // This force field doesn't define any parameters.
}
std::vector<std::string> getKernelNames();
void updateParametersInContext(ContextImpl& context);
private:
const HarmonicAngleForce& owner;
Kernel kernel;
};
} // namespace OpenMM
#endif /*OPENMM_HARMONICANGLEFORCEIMPL_H_*/
OpenMM::ContextImpl
This is the internal implementation of a Context.
Definition: ContextImpl.h:53
OpenMM::HarmonicAngleForceImpl::calcForcesAndEnergy
double calcForcesAndEnergy(ContextImpl &context, bool includeForces, bool includeEnergy, int groups)
Calculate the force on each particle generated by this ForceImpl and/or this ForceImpl's contribution...
OpenMM::HarmonicAngleForceImpl::updateContextState
void updateContextState(ContextImpl &context)
This method is called at the beginning of each time step.
Definition: HarmonicAngleForceImpl.h:56
OpenMM::HarmonicAngleForceImpl::getKernelNames
std::vector< std::string > getKernelNames()
Get the names of all Kernels used by this Force.
OpenMM::HarmonicAngleForceImpl::updateParametersInContext
void updateParametersInContext(ContextImpl &context)
OpenMM::HarmonicAngleForceImpl::~HarmonicAngleForceImpl
~HarmonicAngleForceImpl()
OpenMM::HarmonicAngleForce
This class implements an interaction between groups of three particles that varies harmonically with ...
Definition: HarmonicAngleForce.h:50
OpenMM::HarmonicAngleForceImpl::getDefaultParameters
std::map< std::string, double > getDefaultParameters()
Get a map containing the default values for all adjustable parameters defined by this ForceImpl...
Definition: HarmonicAngleForceImpl.h:60
OpenMM::Kernel
A Kernel encapsulates a particular implementation of a calculation that can be performed on the data ...
Definition: Kernel.h:58
OpenMM::HarmonicAngleForceImpl::initialize
void initialize(ContextImpl &context)
This is called after the ForceImpl is created and before updateContextState(), calcForces(), or calcEnergy() is called on it.
OpenMM::ForceImpl
A ForceImpl provides the internal implementation of a Force.
Definition: ForceImpl.h:57
OpenMM::HarmonicAngleForceImpl
This is the internal implementation of HarmonicAngleForce.
Definition: HarmonicAngleForceImpl.h:48
OpenMM::HarmonicAngleForceImpl::HarmonicAngleForceImpl
HarmonicAngleForceImpl(const HarmonicAngleForce &owner)
OpenMM::HarmonicAngleForceImpl::getOwner
const HarmonicAngleForce & getOwner() const
Get the Force object from which this ForceImpl was created.
Definition: HarmonicAngleForceImpl.h:53